(2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

C34H38N2O6 — CID 163176766

IUPAC(2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCOc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)[C@H](CC2(N3C=CNC3)CCCC2)Cc2cc(O)ccc2-4)ccc1O
InChIInChI=1S/C34H38N2O6/c1-40-29-15-20(5-8-26(29)38)33-27(39)16-25-28(42-33)17-30(41-2)32-24-7-6-23(37)14-21(24)13-22(31(25)32)18-34(9-3-4-10-34)36-12-11-35-19-36/h5-8,11-12,14-15,17,22,27,33,35,37-39H,3-4,9-10,13,16,18-19H2,1-2H3/t22-,27+,33+/m0/s1
InChIKeyXOGLLXPVWJSKKA-IMSOOLSUSA-N
MW570.69 g/mol
LogP5.50
Rot. Bonds6

About (2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

(2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (PubChem CID 163176766) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.

Molecular Properties

Compound Name(2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
PubChem CID163176766
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Name(2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
SMILESCOc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)[C@H](CC2(N3C=CNC3)CCCC2)Cc2cc(O)ccc2-4)ccc1O
InChIInChI=1S/C34H38N2O6/c1-40-29-15-20(5-8-26(29)38)33-27(39)16-25-28(42-33)17-30(41-2)32-24-7-6-23(37)14-21(24)13-22(31(25)32)18-34(9-3-4-10-34)36-12-11-35-19-36/h5-8,11-12,14-15,17,22,27,33,35,37-39H,3-4,9-10,13,16,18-19H2,1-2H3/t22-,27+,33+/m0/s1
InChIKeyXOGLLXPVWJSKKA-IMSOOLSUSA-N
XLogP5.50
TPSA103.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The IUPAC name of (2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol (CID 163176766) is (2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol.
What is the SMILES notation for (2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The canonical SMILES for (2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is COc1cc([C@H]2Oc3cc(OC)c4c(c3C[C@H]2O)[C@H](CC2(N3C=CNC3)CCCC2)Cc2cc(O)ccc2-4)ccc1O.
What is the InChIKey of (2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
The InChIKey is XOGLLXPVWJSKKA-IMSOOLSUSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-40-29-15-20(5-8-26(29)38)33-27(39)16-25-28(42-33)17-30(41-2)32-24-7-6-23(37)14-21(24)13-22(31(25)32)18-34(9-3-4-10-34)36-12-11-35-19-36/h5-8,11-12,14-15,17,22,27,33,35,37-39H,3-4,9-10,13,16,18-19H2,1-2H3/t22-,27+,33+/m0/s1.
What are the key properties of (2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol?
(2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol has a molecular weight of 570.69 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol is sourced from PubChem (CID 163176766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).